
 CHEMBL457275

 45 48  0  0  0  0  0  0  0  0999 V2000
    6.0869   -0.8670   -0.5821 C   0  0  0  0  0
    6.2061   -0.3227    0.7693 N   0  0  0  0  0
    4.8894   -0.1646    1.4093 C   0  0  0  0  0
    3.9876    0.8729    0.7285 C   0  0  0  0  0
    4.7264    2.1302    0.3453 C   0  0  0  0  0
    6.1346    2.1832    0.3864 C   0  0  0  0  0
    6.9396    0.9696    0.8480 C   0  0  0  0  0
    8.3079    0.9314    0.1306 C   0  0  0  0  0
    9.0413    2.2455    0.2884 C   0  0  0  0  0
    8.3016    3.4548    0.2486 C   0  0  0  0  0
    6.8229    3.3807    0.0638 C   0  0  0  0  0
    6.0602    4.4535   -0.4359 C   0  0  0  0  0
    4.6678    4.3880   -0.5303 C   0  0  0  0  0
    4.0056    3.2391   -0.1091 C   0  0  0  0  0
    3.8541    5.3959   -0.9753 O   0  0  0  0  0
    4.4575    6.3440   -1.8659 C   0  0  0  0  0
    3.3693    7.3200   -2.3048 C   0  0  0  0  0
    2.8984    8.0693   -1.1844 O   0  0  0  0  0
    9.0369    4.6385    0.4364 C   0  0  0  0  0
   10.4292    4.6220    0.6018 C   0  0  0  0  0
   11.1401    3.4331    0.5934 C   0  0  0  0  0
   10.4416    2.2405    0.4363 C   0  0  0  0  0
   11.0555    5.8283    0.7829 O   0  0  0  0  0
    8.4318    5.8694    0.5069 O   0  0  0  0  0
    7.0615   -1.1986   -0.9544 H   0  0  0  0  0
    5.6693   -0.1536   -1.3037 H   0  0  0  0  0
    5.4518   -1.7591   -0.5841 H   0  0  0  0  0
    5.0442    0.1233    2.4581 H   0  0  0  0  0
    4.3707   -1.1308    1.4516 H   0  0  0  0  0
    3.5492    0.4407   -0.1793 H   0  0  0  0  0
    3.1642    1.1231    1.4083 H   0  0  0  0  0
    7.1443    1.1407    1.9162 H   0  0  0  0  0
    8.1989    0.7551   -0.9469 H   0  0  0  0  0
    8.9086    0.1125    0.5459 H   0  0  0  0  0
    6.5730    5.3573   -0.7410 H   0  0  0  0  0
    2.9202    3.2017   -0.1598 H   0  0  0  0  0
    4.8653    5.8269   -2.7422 H   0  0  0  0  0
    5.2390    6.9064   -1.3451 H   0  0  0  0  0
    2.5121    6.7913   -2.7328 H   0  0  0  0  0
    3.7593    8.0259   -3.0436 H   0  0  0  0  0
    2.7209    7.4157   -0.4811 H   0  0  0  0  0
   12.2173    3.4113    0.7178 H   0  0  0  0  0
   10.9873    1.2990    0.4398 H   0  0  0  0  0
   12.0075    5.6607    0.8947 H   0  0  0  0  0
    9.1623    6.4956    0.6844 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 28  1  0  0  0
  3 29  1  0  0  0
  4  5  1  0  0  0
  4 30  1  0  0  0
  4 31  1  0  0  0
  5 14  1  0  0  0
  5  6  2  0  0  0
  6 11  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 32  1  0  0  0
  8  9  1  0  0  0
  8 33  1  0  0  0
  8 34  1  0  0  0
  9 22  1  0  0  0
  9 10  2  0  0  0
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 17 39  1  0  0  0
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 19 20  2  0  0  0
 19 24  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL457275

>  <PubChem CID>
44567595

>  <Formula>
C19H21NO4

>  <Molecular Weight>
327.380000

>  <IUPAC Name>
(6aR)-2-(2-hydroxyethoxy)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol

>  <XlogP>
1.600

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CN1CCC2=C3C1CC4=C(C3=CC(=C2)OCCO)C(=C(C=C4)O)O

>  <Isomeric SMILES>
CN1CCC2=C3[C@H]1CC4=C(C3=CC(=C2)OCCO)C(=C(C=C4)O)O

>  <InChI Std. ID>
InChI=1S/C19H21NO4/c1-20-5-4-12-8-13(24-7-6-21)10-14-17(12)15(20)9-11-2-3-16(22)19(23)18(11)14/h2-3,8,10,15,21-23H,4-7,9H2,1H3/t15-/m1/s1

>  <InChI Key>
MLSWBRKIYGJEGT-OAHLLOKOSA-N

